ACCESSION: MSBNK-UFZ-UF405901
RECORD_TITLE: Pendimethalin; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4059

CH$NAME: Pendimethalin
CH$NAME: 3,4-Dimethyl-2,6-dinitro-N-pentan-3-ylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₉N₃O₄
CH$EXACT_MASS: 281.1376
CH$SMILES: CCC(CC)NC1=C(C=C(C)C(C)=C1[N+]([O-])=O)[N+]([O-])=O
CH$IUPAC: InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3
CH$LINK: CAS 64719-41-1
CH$LINK: CHEBI 7958
CH$LINK: KEGG C11019
CH$LINK: PUBCHEM CID:38479
CH$LINK: INCHIKEY CHIFOSRWCNZCFN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 35265
CH$LINK: COMPTOX DTXSID7024245

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 27.954 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 282.1445
MS$FOCUSED_ION: PRECURSOR_M/Z 282.1448
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-00mn-1900000000-5c62bdea59694da44c70
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 -0.09
  78.0338 C5H4N+ 1 78.0338 -0.69
  79.0418 C5H5N+ 1 79.0417 2.05
  80.0495 C5H6N+ 1 80.0495 -0.22
  81.0573 C5H7N+ 1 81.0573 0.47
  90.034 C6H4N+ 1 90.0338 2.27
  91.0417 C6H5N+ 1 91.0417 0.08
  92.0495 C6H6N+ 1 92.0495 0.08
  93.0449 C5H5N2+ 1 93.0447 1.68
  93.0573 C6H7N+ 1 93.0573 -0.15
  96.0445 C5H6NO+ 1 96.0444 1.09
  103.0417 C7H5N+ 1 103.0417 0.7
  104.0371 C6H4N2+ 1 104.0369 2.09
  104.0494 C7H6N+ 1 104.0495 -0.51
  105.0447 C6H5N2+ 1 105.0447 -0.07
  106.0287 C6H4NO+ 1 106.0287 -0.62
  106.0652 C7H8N+ 1 106.0651 0.88
  107.0602 C6H7N2+ 1 107.0604 -1.62
  110.06 C6H8NO+ 1 110.06 -0.56
  117.0448 C7H5N2+ 1 117.0447 0.75
  117.0574 C8H7N+ 1 117.0573 0.66
  118.0526 C7H6N2+ 1 118.0525 0.27
  118.0653 C8H8N+ 1 118.0651 1.47
  119.0604 C7H7N2+ 1 119.0604 0.3
  120.0196 C5H2N3O+ 1 120.0192 3.36
  120.0444 C7H6NO+ 1 120.0444 0.45
  120.0682 C7H8N2+ 1 120.0682 -0.11
  121.0394 C6H5N2O+ 1 121.0396 -1.64
  122.0477 C6H6N2O+ 1 122.0475 2.1
  126.055 C6H8NO2+ 1 126.055 -0.02
  129.0448 C8H5N2+ 1 129.0447 0.79
  130.0404 C7H4N3+ 1 130.04 3.36
  130.0526 C8H6N2+ 1 130.0525 0.41
  131.0478 C7H5N3+ 1 131.0478 0.05
  131.0603 C8H7N2+ 1 131.0604 -0.43
  132.0556 C7H6N3+ 1 132.0556 -0.09
  133.0397 C7H5N2O+ 1 133.0396 0.17
  134.0601 C8H8NO+ 1 134.06 0.23
  135.0553 C7H7N2O+ 1 135.0553 0.22
  136.0635 C7H8N2O+ 1 136.0631 2.54
  147.0554 C8H7N2O+ 1 147.0553 0.51
  148.0631 C8H8N2O+ 1 148.0631 -0.04
  149.0584 C7H7N3O+ 1 149.0584 0.26
  160.0506 C8H6N3O+ 1 160.0505 0.37
  163.05 C8H7N2O2+ 1 163.0502 -1.11
  164.0583 C8H8N2O2+ 1 164.058 1.47
  176.0456 C8H6N3O2+ 1 176.0455 1.06
  177.0533 C8H7N3O2+ 1 177.0533 0.33
  178.0612 C8H8N3O2+ 1 178.0611 0.3
  188.1073 C12H14NO+ 1 188.107 1.39
  194.0561 C8H8N3O3+ 1 194.056 0.2
  212.0667 C8H10N3O4+ 1 212.0666 0.7
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  77.0386 2209.9 27
  78.0338 12694.5 158
  79.0418 1859.8 23
  80.0495 15365.7 191
  81.0573 2718.7 33
  90.034 1616.4 20
  91.0417 36319.5 453
  92.0495 17254.3 215
  93.0449 3335 41
  93.0573 3795 47
  96.0445 3234.5 40
  103.0417 12234.4 152
  104.0371 2773.3 34
  104.0494 3963.1 49
  105.0447 8935.8 111
  106.0287 2298 28
  106.0652 3731.4 46
  107.0602 4158.7 51
  110.06 2390.7 29
  117.0448 6265 78
  117.0574 2191.4 27
  118.0526 45721.1 570
  118.0653 2435.5 30
  119.0604 44293.5 552
  120.0196 3430.5 42
  120.0444 7453.8 92
  120.0682 4760.7 59
  121.0394 4700.7 58
  122.0477 3282.7 40
  126.055 8152.9 101
  129.0448 5066.3 63
  130.0404 2291.7 28
  130.0526 9866 123
  131.0478 7073.2 88
  131.0603 13399.6 167
  132.0556 5508 68
  133.0397 2709.7 33
  134.0601 4500.3 56
  135.0553 8478.8 105
  136.0635 2933.2 36
  147.0554 39211.4 489
  148.0631 59525.1 742
  149.0584 22983.6 286
  160.0506 12548.1 156
  163.05 2806.4 35
  164.0583 10014.7 124
  176.0456 4481.3 55
  177.0533 33648.9 419
  178.0612 40528.4 505
  188.1073 2935.3 36
  194.0561 80070.1 999
  212.0667 31775 396
//